ASF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | S5 | sing | 1.81Å | 1.68Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | S5 | sing | 1.81Å | 1.65Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | O3 | sing | 1.34Å | 1.25Å | |
| C9 | O4 | doub | 1.21Å | 1.26Å | |
| O1 | S5 | doub | 1.42Å | 1.46Å | |
| O2 | S5 | doub | 1.42Å | 1.43Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C2 | H2C3 | sing | 1.09Å | 1.10Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| O3 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C3 | C2 | H2C1 | 109.5° | 109.5° |
| C3 | C2 | H2C2 | 109.5° | 109.5° |
| C3 | C2 | H2C3 | 109.4° | 109.5° |
| C2 | C3 | H3C1 | 109.1° | 109.4° |
| C2 | C3 | H3C2 | 108.9° | 109.4° |
| C3 | C4 | C5 | 111.8° | 109.5° |
| C4 | C3 | H3C1 | 109.1° | 109.5° |
| C4 | C3 | H3C2 | 108.9° | 109.5° |
| C3 | C4 | H4C1 | 108.7° | 109.5° |
| C3 | C4 | H4C2 | 108.2° | 109.5° |
| C4 | C5 | S5 | 110.0° | 109.5° |
| C5 | C4 | H4C1 | 108.7° | 109.5° |
| C5 | C4 | H4C2 | 108.1° | 109.5° |
| C4 | C5 | H5C1 | 109.3° | 109.5° |
| C4 | C5 | H5C2 | 109.2° | 109.5° |
| C5 | S5 | C7 | 106.9° | 101.9° |
| C5 | S5 | O1 | 107.8° | 108.5° |
| C5 | S5 | O2 | 111.0° | 108.5° |
| S5 | C5 | H5C1 | 109.3° | 109.5° |
| S5 | C5 | H5C2 | 109.1° | 109.5° |
| C8 | C7 | S5 | 109.4° | 109.4° |
| C7 | C8 | C9 | 108.9° | 109.5° |
| C8 | C7 | H7C1 | 109.5° | 109.5° |
| C8 | C7 | H7C2 | 109.5° | 109.5° |
| C7 | C8 | H8C1 | 109.7° | 109.5° |
| C7 | C8 | H8C2 | 109.8° | 109.5° |
| C7 | S5 | O1 | 110.6° | 108.6° |
| C7 | S5 | O2 | 108.3° | 108.6° |
| S5 | C7 | H7C1 | 109.5° | 109.5° |
| S5 | C7 | H7C2 | 109.5° | 109.5° |
| C8 | C9 | O3 | 117.5° | 120.0° |
| C8 | C9 | O4 | 118.5° | 120.0° |
| C9 | C8 | H8C1 | 109.7° | 109.5° |
| C9 | C8 | H8C2 | 109.8° | 109.5° |
| O3 | C9 | O4 | 124.0° | 120.0° |
| C9 | O3 | HO31 | 109.5° | 117.0° |
| O1 | S5 | O2 | 112.1° | 119.2° |
| H2C1 | C2 | H2C2 | 109.4° | 109.5° |
| H2C1 | C2 | H2C3 | 109.5° | 109.4° |
| H2C2 | C2 | H2C3 | 109.5° | 109.4° |
| H3C1 | C3 | H3C2 | 110.2° | 109.4° |
| H4C1 | C4 | H4C2 | 111.3° | 109.4° |
| H5C1 | C5 | H5C2 | 109.9° | 109.5° |
| H7C1 | C7 | H7C2 | 109.4° | 109.5° |
| H8C1 | C8 | H8C2 | 109.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3C1 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3C2 | 119.6° | 120.0° |
| C2 | C3 | C4 | C5 | 166.5° | 180.0° |
| C3 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C3 | C2 | H2C1 | H2C3 | 120.0° | 120.0° |
| C3 | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 119.6° | 119.9° |
| C2 | C3 | C4 | H4C1 | 73.5° | 60.0° |
| C2 | C3 | C4 | H4C2 | 47.5° | 60.0° |
| C3 | C4 | C5 | H4C1 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4C2 | 119.0° | 120.0° |
| C3 | C4 | C5 | S5 | 162.9° | 180.0° |
| C4 | C3 | C2 | H2C1 | 25.7° | 60.0° |
| C4 | C3 | C2 | H2C2 | 145.7° | 60.0° |
| C4 | C3 | C2 | H2C3 | 94.3° | 180.0° |
| C4 | C3 | H3C1 | H3C2 | 119.6° | 120.1° |
| C3 | C4 | H4C1 | H4C2 | 119.0° | 120.0° |
| C3 | C4 | C5 | H5C1 | 77.1° | 60.0° |
| C3 | C4 | C5 | H5C2 | 43.1° | 60.0° |
| C4 | C5 | S5 | H5C1 | 120.0° | 120.0° |
| C4 | C5 | S5 | H5C2 | 119.8° | 120.0° |
| C4 | C5 | S5 | C7 | 47.7° | 180.0° |
| C4 | C5 | S5 | O1 | 71.3° | 65.5° |
| C4 | C5 | S5 | O2 | 165.6° | 65.5° |
| C5 | C4 | C3 | H3C1 | 46.5° | 60.0° |
| C5 | C4 | C3 | H3C2 | 73.9° | 60.0° |
| C5 | C4 | H4C1 | H4C2 | 119.0° | 120.0° |
| C4 | C5 | H5C1 | H5C2 | 119.8° | 120.0° |
| C5 | S5 | C7 | C8 | 140.5° | 180.0° |
| C5 | S5 | C7 | O1 | 117.2° | 114.5° |
| C5 | S5 | C7 | O2 | 119.7° | 114.5° |
| C5 | S5 | O1 | O2 | 122.4° | 124.9° |
| S5 | C5 | C4 | H4C1 | 42.9° | 60.0° |
| S5 | C5 | C4 | H4C2 | 78.2° | 60.0° |
| S5 | C5 | H5C1 | H5C2 | 119.8° | 120.0° |
| C5 | S5 | C7 | H7C1 | 20.5° | 60.0° |
| C5 | S5 | C7 | H7C2 | 99.4° | 60.0° |
| C8 | C7 | S5 | H7C1 | 120.0° | 120.0° |
| C8 | C7 | S5 | H7C2 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8C1 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8C2 | 120.2° | 120.0° |
| C7 | C8 | C9 | O3 | 72.3° | 180.0° |
| C7 | C8 | C9 | O4 | 108.2° | 0.0° |
| C8 | C7 | S5 | O1 | 23.4° | 65.5° |
| C8 | C7 | S5 | O2 | 99.8° | 65.5° |
| C8 | C7 | H7C1 | H7C2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C2 | 120.2° | 120.0° |
| S5 | C7 | C8 | C9 | 152.5° | 180.0° |
| C7 | S5 | O1 | O2 | 121.0° | 125.1° |
| C7 | S5 | C5 | H5C1 | 167.7° | 60.0° |
| C7 | S5 | C5 | H5C2 | 72.1° | 60.0° |
| S5 | C7 | H7C1 | H7C2 | 120.0° | 120.0° |
| S5 | C7 | C8 | H8C1 | 32.4° | 60.0° |
| S5 | C7 | C8 | H8C2 | 87.3° | 60.0° |
| C8 | C9 | O3 | O4 | 179.5° | 180.0° |
| C9 | C8 | C7 | H7C1 | 32.4° | 60.0° |
| C9 | C8 | C7 | H7C2 | 87.5° | 60.0° |
| C9 | C8 | H8C1 | H8C2 | 120.3° | 120.0° |
| C8 | C9 | O3 | HO31 | 179.5° | 180.0° |
| O3 | C9 | C8 | H8C1 | 47.7° | 60.0° |
| O3 | C9 | C8 | H8C2 | 167.5° | 60.0° |
| O4 | C9 | C8 | H8C1 | 131.8° | 120.0° |
| O4 | C9 | C8 | H8C2 | 12.0° | 120.0° |
| O4 | C9 | O3 | HO31 | 0.0° | 0.0° |
| O1 | S5 | C5 | H5C1 | 48.7° | 174.5° |
| O1 | S5 | C5 | H5C2 | 169.0° | 54.5° |
| O1 | S5 | C7 | H7C1 | 96.7° | 54.4° |
| O1 | S5 | C7 | H7C2 | 143.4° | 174.5° |
| O2 | S5 | C5 | H5C1 | 74.4° | 54.5° |
| O2 | S5 | C5 | H5C2 | 45.9° | 174.5° |
| O2 | S5 | C7 | H7C1 | 140.2° | 174.5° |
| O2 | S5 | C7 | H7C2 | 20.2° | 54.4° |
| H2C1 | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| H2C1 | C2 | C3 | H3C1 | 145.7° | 60.0° |
| H2C1 | C2 | C3 | H3C2 | 93.9° | 179.9° |
| H2C2 | C2 | C3 | H3C1 | 94.3° | 179.9° |
| H2C2 | C2 | C3 | H3C2 | 26.1° | 60.0° |
| H2C3 | C2 | C3 | H3C1 | 25.7° | 59.9° |
| H2C3 | C2 | C3 | H3C2 | 146.1° | 59.9° |
| H3C1 | C3 | C4 | H4C1 | 166.5° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 72.5° | 60.0° |
| H3C2 | C3 | C4 | H4C1 | 46.1° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 167.1° | 180.0° |
| H4C1 | C4 | C5 | H5C1 | 162.9° | 180.0° |
| H4C1 | C4 | C5 | H5C2 | 76.9° | 60.0° |
| H4C2 | C4 | C5 | H5C1 | 41.8° | 60.0° |
| H4C2 | C4 | C5 | H5C2 | 162.1° | 180.0° |
| H7C1 | C7 | C8 | H8C1 | 87.6° | 60.0° |
| H7C1 | C7 | C8 | H8C2 | 152.7° | NaN° |
| H7C2 | C7 | C8 | H8C1 | 152.5° | NaN° |
| H7C2 | C7 | C8 | H8C2 | 32.7° | 60.0° |
